CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14186 (11848)

Formula C₉H₁₀O

MW 134.18

InChIKey OOCCDEMITAIZTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 1.6921

PSA 20.23

MR 42.5018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.35457

PM7_Total_Energy_ev -1534.94163

PM7_Electronic_Energy_ev -7352.56076

PM7_Dipole_Debye 1.94893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -0.187

PM7_COSMO_Area_square_ang 182.9

PM7_COSMO_Volue_cubic_ang 176.9

PM7_Electron_Affinity_ev 0.187

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 9.081

PM7_Global_Hardness_ev 4.5405

PM7_Global_Softness_ev 0.22024006166721727

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -1.135125

PM7_Electrophilicity_ev 2.4611007873582205

OPENEYE_Name (~{E})-3-phenylprop-2-en-1-ol

SMILES c1ccc(cc1)C=CCO

Canonical_SMILES OC/C=C/c1ccccc1

InChI 1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2

InChI_3D 1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+

AuxInfo 1/0/N:1,2,3,8,4,5,7,9,6,10/E:(2,3)(5,6)/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s9;s1;s2;s3;s4;s5;s7;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-1.366,4.5104,0;-.366,4.5104,0;-1.299,5.7604,0;

Duplicates DB14186

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14186.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14186.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14186.sdf

Formula	C₉H₁₀O
MW	134.18
InChIKey	OOCCDEMITAIZTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	1.6921
PSA	20.23
MR	42.5018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.35457
PM7_Total_Energy_ev	-1534.94163
PM7_Electronic_Energy_ev	-7352.56076
PM7_Dipole_Debye	1.94893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-0.187
PM7_COSMO_Area_square_ang	182.9
PM7_COSMO_Volue_cubic_ang	176.9
PM7_Electron_Affinity_ev	0.187
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	9.081
PM7_Global_Hardness_ev	4.5405
PM7_Global_Softness_ev	0.22024006166721727
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-1.135125
PM7_Electrophilicity_ev	2.4611007873582205
OPENEYE_Name	(~{E})-3-phenylprop-2-en-1-ol
SMILES	c1ccc(cc1)C=CCO
Canonical_SMILES	OC/C=C/c1ccccc1
InChI	1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2
InChI_3D	1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
AuxInfo	1/0/N:1,2,3,8,4,5,7,9,6,10/E:(2,3)(5,6)/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s9;s1;s2;s3;s4;s5;s7;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-1.366,4.5104,0;-.366,4.5104,0;-1.299,5.7604,0;
Duplicates	DB14186
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14186.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14186.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14186.sdf